MassBank Record: NU000363



 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000363
RECORD_TITLE: 1b,3a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.09.09)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 1b,3a-Dihydroxy-5b-cholan-24-oic acid CH$NAME: (1b,3a,5b)-1,3-Dihydroxycholan-24-oic acid CH$NAME: LMST04010020 CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2CC[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446904 CH$LINK: INCHIKEY BASPEALOGWANGT-MYNFIVBFSA-N CH$LINK: LIPIDBANK BBA0020 CH$LINK: PUBCHEM 5283816
AC$INSTRUMENT: JMS-T100LP, JEOL AC$INSTRUMENT_TYPE: LC-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000 AC$MASS_SPECTROMETRY: NEBULIZER N2 AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0006-1009100100-01d279139bc6f1298f0e PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 61.97193 13.9255 139 78.90607 0.7969 8 80.90309 0.3398 3 96.94546 0.6039 6 227.19915 0.6498 6 241.21363 0.6733 7 253.21267 1.3179 13 255.23297 2.6338 26 265.1477 0.5509 6 269.25157 0.5098 5 281.24795 1.2898 13 283.26781 1.0119 10 311.1599 0.3708 4 369.27354 0.4472 4 373.27067 0.6368 6 391.27916 100 999 392.28234 30.2649 302 393.2985 5.2706 53 394.31597 0.3571 4 395.38162 0.2604 3 407.282 0.5372 5 421.26781 1.0315 10 423.30237 12.179 122 424.30935 4.3642 44 425.32969 0.9604 10 427.26438 0.5215 5 435.30525 0.8359 8 449.23543 1.2557 13 450.24777 0.5615 6 451.24873 0.5146 5 476.27378 0.6432 6 783.58351 15.5386 155 784.57364 8.6987 87 785.59743 4.5405 45 805.57772 2.9499 29 806.58165 1.6694 17 807.56945 0.5488 5 //